6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile

C13H14F3N3O — CID 167891127

IUPAC6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(=O)n(CC2CCC(C(F)(F)F)CC2)cn1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-18-11(6-17)5-12(19)20/h5,8-10H,1-4,7H2
InChIKeyFDNTVRMBRWXAQZ-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.48
Rot. Bonds2

About 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile

6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile (PubChem CID 167891127) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile
PubChem CID167891127
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(=O)n(CC2CCC(C(F)(F)F)CC2)cn1
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-18-11(6-17)5-12(19)20/h5,8-10H,1-4,7H2
InChIKeyFDNTVRMBRWXAQZ-UHFFFAOYSA-N
XLogP2.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile (CID 167891127) is 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile is N#Cc1cc(=O)n(CC2CCC(C(F)(F)F)CC2)cn1.
What is the InChIKey of 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile?
The InChIKey is FDNTVRMBRWXAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)10-3-1-9(2-4-10)7-19-8-18-11(6-17)5-12(19)20/h5,8-10H,1-4,7H2.
What are the key properties of 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile?
6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile has a molecular weight of 285.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 167891127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).